2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide

C23H27N7O5S — CID 43998068

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 43998068) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 43998068
• Molecular Formula: C23H27N7O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: COc1ccc2nc(N(CCN3CCOCC3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
• InChI: InChI=1S/C23H27N7O5S/c1-26-20-19(21(32)27(2)23(26)33)29(14-24-20)13-18(31)30(7-6-28-8-10-35-11-9-28)22-25-16-5-4-15(34-3)12-17(16)36-22/h4-5,12,14H,6-11,13H2,1-3H3
• InChIKey: USKAVGWGNVPKLK-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 116.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 43998068) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide is COc1ccc2nc(N(CCN3CCOCC3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is USKAVGWGNVPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c1-26-20-19(21(32)27(2)23(26)33)29(14-24-20)13-18(31)30(7-6-28-8-10-35-11-9-28)22-25-16-5-4-15(34-3)12-17(16)36-22/h4-5,12,14H,6-11,13H2,1-3H3.

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 513.58 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 43998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).